News tagged with computational chemistry
SDSC's Trestles supercomputer speeds clean energy research
A team of Harvard University researchers has been allocated time on the Trestles supercomputer at the San Diego Supercomputer Center (SDSC) at the University of California, San Diego to perform computational calculations ...
Apr 23, 2012 |
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WSU chemist applies Google software to webs of the molecular world
The technology that Google uses to analyze trillions of Web pages is being brought to bear on the way molecules are shaped and organized.
Feb 13, 2012 |
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Oxygen molecule survives to enormously high pressures
Using computer simulations, a Ruhr-University Bochum (Germany) researcher has shown that the oxygen molecule (O2) is stable up to pressures of 1.9 terapascal, which is about nineteen million times higher than atmosphere pressure. ...
Jan 30, 2012 |
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Four new leads identified for anti-cancer drugs
Four new anti-cancer drug leads have been identified in a research paper published online this week in Bioorganic and Medicinal Chemistry.
Nov 28, 2011 |
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Weird world of water gets a little weirder with a new anomaly
Strange, stranger, strangest! To the weird nature of one of the simplest chemical compounds -- the stuff so familiar that even non-scientists know its chemical formula -- add another odd twist. Scientists ...
Nov 09, 2011 |
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Theoretical chemists find new dimension to rules for reactions
Theoretical chemists at Emory University have solved an important mystery about the rates of chemical reactions and the so-called Polanyi rules.
Oct 20, 2011 |
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Molecular depth profiling modeled using buckyballs and low-energy argon
(PhysOrg.com) -- A team of scientists led by a Penn State University chemist has demonstrated the strengths and weaknesses of an alternative method of molecular depth profiling -- a technique used to analyze ...
Oct 11, 2011 |
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Uranium adsorption in sediments varies with respect to grain size
Using experimental and modeling resources at EMSL, scientists from the Pacific Northwest National Laboratory determined the equilibrium and kinetic properties of uranium(VI) adsorption to subsurface grains, ...
Sep 26, 2011 |
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Hints of universal behavior seen in exotic three-atom states
A novel type of inter-particle binding predicted in 1970 and observed for the first time in 2006, is forming the basis for an intriguing kind of ultracold quantum chemistry. Chilled to nano-kelvin temperatures, ...
Sep 23, 2011 |
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Realistic simulation of ion flux through membrane sheds light on antibiotic resistance
As the gatekeepers of ion flow through cell membranes, ion channels are of key interest in numerous cellular processes. Now, a new study describes an innovative new computational model that realistically simulates the complex ...
Aug 16, 2011 |
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Exploring the possibilities for zeolites
Some people collect stamps and coins, but when it comes to sheer utility, few collections rival the usefulness of Rice University researcher Michael Deem's collection of 2.6 million zeolite structures.
Apr 05, 2011 |
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Fewer Faults for Faster Computing
(PhysOrg.com) -- Environmental Molecular Sciences Laboratory (EMSL) users have designed and implemented an efficient fault-tolerant version of the coupled cluster method for high-performance computational ...
Technology / Computer Sciences
Mar 28, 2011 |
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Jaguar supercomputer helps develop new nuclear power capabilities
While the Jaguar supercomputer at the Department of Energy's Oak Ridge National Laboratory recently ceded its rank as the world's most powerful supercomputer - dropping to No. 2 - it is still performing world-class science.
Nov 30, 2010 |
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Oscillating layers of molecules on liquid's surface influence carbon capture
Two tiny molecular layers in a liquid that traps carbon dioxide constantly swap places, influencing how much of the greenhouse gas is absorbed, according to scientists at Pacific Northwest National Laboratory, ...
Nov 22, 2010 |
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New perspective in ion channel indicates treatment potential
Scientists researching a toxin extracted from the venom of the honey bee have used this to inform the design of new treatments to alleviate the symptoms of conditions such as muscular dystrophy, depression ...
Jul 09, 2010 |
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